Accuracy

khco3.2h2or   2681 KHCO3.2H2O (Geo)

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    #  Species Formula
  2671 KBO2 (Geo)BO2K
  2672 KOH.2H2OH5O3K
  2673 KOH.2H2O (Geo)H5O3K
  2674 K(+)(H2O)3H6O3K
  2675 K(+)(H2O)3 (Geo)H6O3K
  2676 K(+)(H2O)4H8O4K
  2677 K(+)(H2O)4 (Geo)H8O4K
  2678 K(+)(H2O)5H10O5K
  2679 K(+)(H2O)5 (Geo)H10O5K
  2680 KHCO3.2H2OCH5O5K
  2681 KHCO3.2H2O (Geo) CH5O5K
  2682 KNO3.2H2OH4NO5K
  2683 KNO3.2H2O (Geo)H4NO5K
  2684 K(+)(H2O)5.OH (Geo)H11O6K
  2685 K(+)(H2O)5.OHH11O6K
  2686 K(I)(H2O)6(+) (GUGNUR)H12O6K
  2687 K(+)-18-crown-6 (KEGXID) (Geo)C12H24O6K
  2688 K(I)O6(+) (AQEPIV) (Geo)C12H24O6K
  2689 K(I)O6(+) (AQEPIV)C12H24O6K
  2690 K(I)O6N (YAKWOX) (Geo)C16H28NO6K
  2691 K(I)O6N (YAKWOX)C16H28NO6K


REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
KHCO3.2H2O
 <K-O(CO2)> <><> <K-O(H2)> GR=PW91D
  K     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.80447300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.22423938 +1   66.2028437 +1    0.0000000 +0     2     1     0
  O     2.84008700 +1  100.1692093 +1   -5.2124259 +1     1     2     3
  C     1.24274110 +1   93.1281679 +1   -3.3515025 +1     2     1     3
  O     3.04868004 +1   54.4741157 +1  129.8142812 +1     1     2     3
  H     0.97473127 +1  102.7691467 +1  -46.8965862 +1     4     1     2
  H     0.97421221 +1  102.9259750 +1   57.0493625 +1     4     1     2
  O     1.37335237 +1  116.5994788 +1 -172.3502421 +1     5     2     1
  H     0.94802095 +1  158.0927209 +1  144.9599041 +1     6     1     2
  H     0.98063192 +1   93.1331569 +1   -3.6084958 +1     6     1     2
  H     0.98344378 +1  111.5607633 +1  179.3113439 +1     9     5     2